methyl 2-[2-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]ethyl]-4-methyl-5-[(1R)-1-(4-oxocyclohexyl)ethyl]thiophene-3-carboxylate

C26H36N2O4S — CID 126642732

IUPACmethyl 2-[2-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]ethyl]-4-methyl-5-[(1R)-1-(4-oxocyclohexyl)ethyl]thiophene-3-carboxylate
SMILESCOC(=O)c1c(CCNCc2c(C)cc(C)nc2OC)sc([C@H](C)C2CCC(=O)CC2)c1C
InChIInChI=1S/C26H36N2O4S/c1-15-13-16(2)28-25(31-5)21(15)14-27-12-11-22-23(26(30)32-6)18(4)24(33-22)17(3)19-7-9-20(29)10-8-19/h13,17,19,27H,7-12,14H2,1-6H3/t17-/m1/s1
InChIKeyWYVJRNNMUCECEL-QGZVFWFLSA-N
MW472.65 g/mol
LogP5.06
Rot. Bonds9

About methyl 2-[2-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]ethyl]-4-methyl-5-[(1R)-1-(4-oxocyclohexyl)ethyl]thiophene-3-carboxylate

methyl 2-[2-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]ethyl]-4-methyl-5-[(1R)-1-(4-oxocyclohexyl)ethyl]thiophene-3-carboxylate (PubChem CID 126642732) has the molecular formula C26H36N2O4S and a molecular weight of 472.65 g/mol. Its IUPAC name is methyl 2-[2-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]ethyl]-4-methyl-5-[(1R)-1-(4-oxocyclohexyl)ethyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]ethyl]-4-methyl-5-[(1R)-1-(4-oxocyclohexyl)ethyl]thiophene-3-carboxylate
PubChem CID126642732
Molecular FormulaC26H36N2O4S
Molecular Weight472.65 g/mol
Exact Mass472.24
IUPAC Namemethyl 2-[2-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]ethyl]-4-methyl-5-[(1R)-1-(4-oxocyclohexyl)ethyl]thiophene-3-carboxylate
SMILESCOC(=O)c1c(CCNCc2c(C)cc(C)nc2OC)sc([C@H](C)C2CCC(=O)CC2)c1C
InChIInChI=1S/C26H36N2O4S/c1-15-13-16(2)28-25(31-5)21(15)14-27-12-11-22-23(26(30)32-6)18(4)24(33-22)17(3)19-7-9-20(29)10-8-19/h13,17,19,27H,7-12,14H2,1-6H3/t17-/m1/s1
InChIKeyWYVJRNNMUCECEL-QGZVFWFLSA-N
XLogP5.06
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.65
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]ethyl]-4-methyl-5-[(1R)-1-(4-oxocyclohexyl)ethyl]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]ethyl]-4-methyl-5-[(1R)-1-(4-oxocyclohexyl)ethyl]thiophene-3-carboxylate (CID 126642732) is methyl 2-[2-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]ethyl]-4-methyl-5-[(1R)-1-(4-oxocyclohexyl)ethyl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]ethyl]-4-methyl-5-[(1R)-1-(4-oxocyclohexyl)ethyl]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]ethyl]-4-methyl-5-[(1R)-1-(4-oxocyclohexyl)ethyl]thiophene-3-carboxylate is COC(=O)c1c(CCNCc2c(C)cc(C)nc2OC)sc([C@H](C)C2CCC(=O)CC2)c1C.
What is the InChIKey of methyl 2-[2-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]ethyl]-4-methyl-5-[(1R)-1-(4-oxocyclohexyl)ethyl]thiophene-3-carboxylate?
The InChIKey is WYVJRNNMUCECEL-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H36N2O4S/c1-15-13-16(2)28-25(31-5)21(15)14-27-12-11-22-23(26(30)32-6)18(4)24(33-22)17(3)19-7-9-20(29)10-8-19/h13,17,19,27H,7-12,14H2,1-6H3/t17-/m1/s1.
What are the key properties of methyl 2-[2-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]ethyl]-4-methyl-5-[(1R)-1-(4-oxocyclohexyl)ethyl]thiophene-3-carboxylate?
methyl 2-[2-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]ethyl]-4-methyl-5-[(1R)-1-(4-oxocyclohexyl)ethyl]thiophene-3-carboxylate has a molecular weight of 472.65 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]ethyl]-4-methyl-5-[(1R)-1-(4-oxocyclohexyl)ethyl]thiophene-3-carboxylate is sourced from PubChem (CID 126642732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).